Computational design of new materials: magnetic nanostructures/nanocomposites Experiment in '01: Si12W, Si12Rh , etc Unknown physical and chemical properties DARPA project enabled to compute and predict electronic structure/stability of isolated systems 5 year challenge and goal: design complete materials (eg, assemblies, composite solids) cheaper and faster than experiment Lubos_Mitas@ncsu.edu

Computational design of complex solid materials: ferroelectrics and spintronics CaCu3Ti4O12 1/8 of the cell Puzzle: huge dielectric constant 5% La-doped CaB6 magnetic up to 900K No d or f electrons! Itinerant magnet ? Impurities ? Excitonic phase ? DARPA project enabled to understand the basic properties: electronic structure of undoped systems, band gaps, etc, but lack of deeper understanding hampers applications 5 year goal and challenge: predict key quantities such as magnetic and dielectric properties rapidly and guide experiments Lubos_Mitas@ncsu.edu

Computational many-body methods - new paradigm: many-body approaches doable and ultimately more efficient - produce both fundamental insights and accurate practical results - robust stochastic algorithms use cheap cycles: heterogeneous clusters and grid architectures - complements and surpasses traditional one-particle methods New age of many-body methods in computational materials research Lubos_Mitas@ncsu.edu